5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide

C33H37N5O4 — CID 90896615

IUPAC5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN(C(=O)C=CC(C)(C)C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)c1nnc(C(N)=O)o1
InChIInChI=1S/C33H37N5O4/c1-33(2,3)18-17-28(39)37(4)27(21-23-15-16-24-13-9-10-14-25(24)19-23)32(41)38(5)26(20-22-11-7-6-8-12-22)30-35-36-31(42-30)29(34)40/h6-19,26-27H,20-21H2,1-5H3,(H2,34,40)/t26-,27-/m1/s1
InChIKeyPPAFKISETIFHRK-KAYWLYCHSA-N
MW567.69 g/mol
LogP4.74
Rot. Bonds10

About 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide

5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 90896615) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID90896615
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN(C(=O)C=CC(C)(C)C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)c1nnc(C(N)=O)o1
InChIInChI=1S/C33H37N5O4/c1-33(2,3)18-17-28(39)37(4)27(21-23-15-16-24-13-9-10-14-25(24)19-23)32(41)38(5)26(20-22-11-7-6-8-12-22)30-35-36-31(42-30)29(34)40/h6-19,26-27H,20-21H2,1-5H3,(H2,34,40)/t26-,27-/m1/s1
InChIKeyPPAFKISETIFHRK-KAYWLYCHSA-N
XLogP4.74
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide (CID 90896615) is 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide is CN(C(=O)C=CC(C)(C)C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)c1nnc(C(N)=O)o1.
What is the InChIKey of 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PPAFKISETIFHRK-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-33(2,3)18-17-28(39)37(4)27(21-23-15-16-24-13-9-10-14-25(24)19-23)32(41)38(5)26(20-22-11-7-6-8-12-22)30-35-36-31(42-30)29(34)40/h6-19,26-27H,20-21H2,1-5H3,(H2,34,40)/t26-,27-/m1/s1.
What are the key properties of 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[[(2R)-2-[4,4-dimethylpent-2-enoyl(methyl)amino]-3-naphthalen-2-ylpropanoyl]-methylamino]-2-phenylethyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 90896615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).